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Lenthionine
CAS: 292-46-6 | C2H4S5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
292-46-6
Molecular Formula:
C2H4S5
Molecular Mass:
188.39 g/mol
Names and Synonyms:
Lenthionine
1,2,3,5,6-Pentathiepane
Lenthionine
Lenthionin
NSC 291119
Identifiers:
SMILES:
C1SSCSSS1
InChI:
InChI=1S/C2H4S5/c1-3-4-2-6-7-5-1/h1-2H2
Key Properties
Melting Point
60.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.39 g/mol | CAS Common Chemistry |
| 188.389 g/mol | RDKit | |
| 187.891655128 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Lenthionine | CAS Common Chemistry |
| Canonical SMILES | S1SCSSCS1 | CAS Common Chemistry |
| InChI | InChI=1S/C2H4S5/c1-3-4-2-6-7-5-1/h1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DZKOKXZNCDGVRY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 60.5 °C | CAS Common Chemistry |
| Name | Lenthionine | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.3260000000000005 | RDKit |
| Molar Refractivity | 47.689000000000014 | RDKit |
